4-bromo-2-(propan-2-ylamino)benzonitrile

C10H11BrN2 — CID 24903091

IUPAC4-bromo-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C10H11BrN2/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-5,7,13H,1-2H3
InChIKeyYQVAKTNKNMKYEC-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.14
Rot. Bonds2

About 4-bromo-2-(propan-2-ylamino)benzonitrile

4-bromo-2-(propan-2-ylamino)benzonitrile (PubChem CID 24903091) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 4-bromo-2-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(propan-2-ylamino)benzonitrile
PubChem CID24903091
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name4-bromo-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C10H11BrN2/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-5,7,13H,1-2H3
InChIKeyYQVAKTNKNMKYEC-UHFFFAOYSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(propan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(propan-2-ylamino)benzonitrile (CID 24903091) is 4-bromo-2-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(propan-2-ylamino)benzonitrile is CC(C)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(propan-2-ylamino)benzonitrile?
The InChIKey is YQVAKTNKNMKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-5,7,13H,1-2H3.
What are the key properties of 4-bromo-2-(propan-2-ylamino)benzonitrile?
4-bromo-2-(propan-2-ylamino)benzonitrile has a molecular weight of 239.12 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 24903091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).